FAIRMol

TC488

ID 890

DB SELECTIONThis detail page is pinned to the current database context.
Back to results Open docking pose (6)
2D structure

SMILES: COc1ccc(C[N@@H+]2C[C@](C)(c3cn(CCc4ccc(O)c(O)c4)nn3)Oc3c(C)c(C)cc(C)c32)cc1

Formula: C30H35N4O4+ | MW: 515.6340000000004

LogP: 3.8902600000000027 | TPSA: 94.07000000000001

HBA/HBD: 6/3 | RotB: 7

InChIKey: LXLMRGIORHCDRK-SSEXGKCCSA-O

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.
Highlighted: 1 pattern H-bond donor Clear highlight

Bio motif

Catechol H-bond acceptor N ×3 H-bond acceptor O ×2 H-bond donor ×3 Gatekeeper aromatic ×3

Functional group

Phenol ×2 Aryl ether ×2 Ether ×2

Ring system

Benzene ×3 Benzomorpholine

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.687894-
DOCK_BASE_INTER_RANK-0.848845-
DOCK_BASE_INTER_RANK-0.829467-
DOCK_BASE_INTER_RANK-0.765696-
DOCK_BASE_INTER_RANK-0.625326-
DOCK_BASE_INTER_RANK-0.601518-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT15.000000-
DOCK_CLASH_COUNT15.000000-
DOCK_CLASH_COUNT16.000000-
DOCK_CLASH_COUNT17.000000-
DOCK_CLASH_COUNT15.000000-
DOCK_CLASH_COUNT17.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_EXPERIMENTT02-
DOCK_EXPERIMENTT05-
DOCK_EXPERIMENTT07-
DOCK_EXPERIMENTT09-
DOCK_EXPERIMENTT14-
DOCK_EXPERIMENTT18-
DOCK_EXPERIMENT_ID2-
DOCK_EXPERIMENT_ID5-
DOCK_EXPERIMENT_ID7-
DOCK_EXPERIMENT_ID9-
DOCK_EXPERIMENT_ID14-
DOCK_EXPERIMENT_ID18-
DOCK_FINAL_RANK2.095869-
DOCK_FINAL_RANK2.536236-
DOCK_FINAL_RANK2.323414-
DOCK_FINAL_RANK3.020888-
DOCK_FINAL_RANK2.797903-
DOCK_FINAL_RANK3.985667-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA101-
DOCK_IFP::A:ALA2831-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG171-
DOCK_IFP::A:ARG221-
DOCK_IFP::A:ASN201-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:ASP221-
DOCK_IFP::A:ASP3851-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:CYS261-
DOCK_IFP::A:CYS521-
DOCK_IFP::A:GLN3411-
DOCK_IFP::A:GLU181-
DOCK_IFP::A:GLU2171-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLU3431-
DOCK_IFP::A:GLU3841-
DOCK_IFP::A:GLY131-
DOCK_IFP::A:GLY2251-
DOCK_IFP::A:GLY491-
DOCK_IFP::A:GLY501-
DOCK_IFP::A:HIS2411-
DOCK_IFP::A:ILE1061-
DOCK_IFP::A:ILE3391-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU171-
DOCK_IFP::A:LEU1881-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU2261-
DOCK_IFP::A:LEU2291-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU251-
DOCK_IFP::A:LEU281-
DOCK_IFP::A:LEU3391-
DOCK_IFP::A:LEU3821-
DOCK_IFP::A:LEU681-
DOCK_IFP::A:LYS1781-
DOCK_IFP::A:LYS2201-
DOCK_IFP::A:MET1131-
DOCK_IFP::A:MET1691-
DOCK_IFP::A:MET1831-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:MET2331-
DOCK_IFP::A:MET3861-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:NDP3021-
DOCK_IFP::A:PHE1131-
DOCK_IFP::A:PHE1711-
DOCK_IFP::A:PHE2841-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO271-
DOCK_IFP::A:PRO621-
DOCK_IFP::A:SER1091-
DOCK_IFP::A:SER1111-
DOCK_IFP::A:SER141-
DOCK_IFP::A:SER2821-
DOCK_IFP::A:SER601-
DOCK_IFP::A:THR211-
DOCK_IFP::A:THR2851-
DOCK_IFP::A:THR3351-
DOCK_IFP::A:THR571-
DOCK_IFP::A:TRP211-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TYR1101-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR1911-
DOCK_IFP::A:TYR1941-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL2301-
DOCK_IFP::A:VAL531-
DOCK_IFP::A:VAL91-
DOCK_IFP::B:ARG971-
DOCK_IFP::B:ILE451-
DOCK_IFP::B:LEU941-
DOCK_IFP::B:LYS571-
DOCK_IFP::B:LYS951-
DOCK_IFP::B:MET531-
DOCK_IFP::B:PHE561-
DOCK_IFP::B:PHE911-
DOCK_IFP::B:PRO501-
DOCK_IFP::B:PRO881-
DOCK_IFP::B:PRO931-
DOCK_IFP::B:SER861-
DOCK_IFP::B:THR831-
DOCK_IFP::B:VAL871-
DOCK_IFP::D:ARG2871-
DOCK_IFP::D:HIS2671-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.612294-
DOCK_MAX_CLASH_OVERLAP0.612269-
DOCK_MAX_CLASH_OVERLAP0.665968-
DOCK_MAX_CLASH_OVERLAP0.612189-
DOCK_MAX_CLASH_OVERLAP0.649573-
DOCK_MAX_CLASH_OVERLAP0.633927-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK2.049032-
DOCK_PRE_RANK2.499574-
DOCK_PRE_RANK2.298629-
DOCK_PRE_RANK2.952432-
DOCK_PRE_RANK2.756790-
DOCK_PRE_RANK3.892075-
DOCK_PRIMARY_POSE_ID969-
DOCK_PRIMARY_POSE_ID2948-
DOCK_PRIMARY_POSE_ID4304-
DOCK_PRIMARY_POSE_ID5628-
DOCK_PRIMARY_POSE_ID9073-
DOCK_PRIMARY_POSE_ID11784-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDselection_import_t02-
DOCK_REPORT_IDselection_import_t05-
DOCK_REPORT_IDselection_import_t07-
DOCK_REPORT_IDselection_import_t09-
DOCK_REPORT_IDselection_import_t14-
DOCK_REPORT_IDselection_import_t18-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ASP22;A:GLU31;A:ILE61;A:ILE8;A:LEU23;A:LEU28;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:PRO62;A:SER60;A:THR57;A:TYR122;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ARG17;A:GLY225;A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:MET183;A:MET233;A:NDP302;A:PHE113;A:SER111;A:TYR191;A:TYR194;A:VAL230;D:ARG287-
DOCK_RESIDUE_CONTACTSA:ARG14;A:ASP161;A:CYS168;A:GLU217;A:LEU208;A:LEU209;A:LYS178;A:LYS220;A:MET169;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO210;A:TRP221;A:TYR174;D:HIS267-
DOCK_RESIDUE_CONTACTSA:NDP301;B:ARG97;B:ILE45;B:LEU94;B:LYS57;B:LYS95;B:MET53;B:PHE56;B:PHE91;B:PRO50;B:PRO88;B:PRO93;B:SER86;B:THR83;B:VAL87-
DOCK_RESIDUE_CONTACTSA:ALA283;A:ARG22;A:ASN20;A:ASP385;A:CYS26;A:GLN341;A:GLU343;A:GLU384;A:LEU25;A:LEU339;A:LEU382;A:MET386;A:PHE284;A:SER282;A:THR21;A:THR285-
DOCK_RESIDUE_CONTACTSA:CYS52;A:GLU18;A:GLY13;A:GLY49;A:GLY50;A:ILE106;A:ILE339;A:LEU17;A:MET113;A:SER109;A:SER14;A:THR335;A:TRP21;A:TYR110;A:VAL53-
DOCK_SCAFFOLDc1ccc(CCn2cc(C3C[NH+](Cc4ccccc4)c4ccccc4O3)nn2)cc1-
DOCK_SCAFFOLDc1ccc(CCn2cc(C3C[NH+](Cc4ccccc4)c4ccccc4O3)nn2)cc1-
DOCK_SCAFFOLDc1ccc(CCn2cc(C3C[NH+](Cc4ccccc4)c4ccccc4O3)nn2)cc1-
DOCK_SCAFFOLDc1ccc(CCn2cc(C3C[NH+](Cc4ccccc4)c4ccccc4O3)nn2)cc1-
DOCK_SCAFFOLDc1ccc(CCn2cc(C3C[NH+](Cc4ccccc4)c4ccccc4O3)nn2)cc1-
DOCK_SCAFFOLDc1ccc(CCn2cc(C3C[NH+](Cc4ccccc4)c4ccccc4O3)nn2)cc1-
DOCK_SCORE-19.762500-
DOCK_SCORE-25.523200-
DOCK_SCORE-25.586700-
DOCK_SCORE-21.096600-
DOCK_SCORE-19.556100-
DOCK_SCORE-17.860300-
DOCK_SCORE_INTER-26.140000-
DOCK_SCORE_INTER-32.256100-
DOCK_SCORE_INTER-31.519700-
DOCK_SCORE_INTER-29.096400-
DOCK_SCORE_INTER-23.762400-
DOCK_SCORE_INTER-22.857700-
DOCK_SCORE_INTER_KCAL-6.243434-
DOCK_SCORE_INTER_KCAL-7.704240-
DOCK_SCORE_INTER_KCAL-7.528354-
DOCK_SCORE_INTER_KCAL-6.949559-
DOCK_SCORE_INTER_KCAL-5.675554-
DOCK_SCORE_INTER_KCAL-5.459470-
DOCK_SCORE_INTER_NORM-0.687894-
DOCK_SCORE_INTER_NORM-0.848845-
DOCK_SCORE_INTER_NORM-0.829467-
DOCK_SCORE_INTER_NORM-0.765696-
DOCK_SCORE_INTER_NORM-0.625326-
DOCK_SCORE_INTER_NORM-0.601518-
DOCK_SCORE_INTRA6.377440-
DOCK_SCORE_INTRA6.732920-
DOCK_SCORE_INTRA5.933040-
DOCK_SCORE_INTRA7.999890-
DOCK_SCORE_INTRA4.206330-
DOCK_SCORE_INTRA4.997380-
DOCK_SCORE_INTRA_KCAL1.523226-
DOCK_SCORE_INTRA_KCAL1.608131-
DOCK_SCORE_INTRA_KCAL1.417083-
DOCK_SCORE_INTRA_KCAL1.910742-
DOCK_SCORE_INTRA_KCAL1.004665-
DOCK_SCORE_INTRA_KCAL1.193604-
DOCK_SCORE_INTRA_NORM0.167827-
DOCK_SCORE_INTRA_NORM0.177182-
DOCK_SCORE_INTRA_NORM0.156133-
DOCK_SCORE_INTRA_NORM0.210523-
DOCK_SCORE_INTRA_NORM0.110693-
DOCK_SCORE_INTRA_NORM0.131510-
DOCK_SCORE_KCAL-4.720194-
DOCK_SCORE_KCAL-6.096114-
DOCK_SCORE_KCAL-6.111281-
DOCK_SCORE_KCAL-5.038839-
DOCK_SCORE_KCAL-4.670896-
DOCK_SCORE_KCAL-4.265861-
DOCK_SCORE_NORM-0.520066-
DOCK_SCORE_NORM-0.671662-
DOCK_SCORE_NORM-0.673334-
DOCK_SCORE_NORM-0.555172-
DOCK_SCORE_NORM-0.514633-
DOCK_SCORE_NORM-0.470008-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SOURCE_FILET02_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET05_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET07_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET09_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET14_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET18_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC30H35N4O4+-
DOCK_SOURCE_FORMULAC30H35N4O4+-
DOCK_SOURCE_FORMULAC30H35N4O4+-
DOCK_SOURCE_FORMULAC30H35N4O4+-
DOCK_SOURCE_FORMULAC30H35N4O4+-
DOCK_SOURCE_FORMULAC30H35N4O4+-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HEAVY_ATOMS38.000000-
DOCK_SOURCE_HEAVY_ATOMS38.000000-
DOCK_SOURCE_HEAVY_ATOMS38.000000-
DOCK_SOURCE_HEAVY_ATOMS38.000000-
DOCK_SOURCE_HEAVY_ATOMS38.000000-
DOCK_SOURCE_HEAVY_ATOMS38.000000-
DOCK_SOURCE_LOGP3.890260-
DOCK_SOURCE_LOGP3.890260-
DOCK_SOURCE_LOGP3.890260-
DOCK_SOURCE_LOGP3.890260-
DOCK_SOURCE_LOGP3.890260-
DOCK_SOURCE_LOGP3.890260-
DOCK_SOURCE_MW515.634000-
DOCK_SOURCE_MW515.634000-
DOCK_SOURCE_MW515.634000-
DOCK_SOURCE_MW515.634000-
DOCK_SOURCE_MW515.634000-
DOCK_SOURCE_MW515.634000-
DOCK_SOURCE_NAMETC488-
DOCK_SOURCE_NAMETC488-
DOCK_SOURCE_NAMETC488-
DOCK_SOURCE_NAMETC488-
DOCK_SOURCE_NAMETC488-
DOCK_SOURCE_NAMETC488-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_TPSA94.070000-
DOCK_SOURCE_TPSA94.070000-
DOCK_SOURCE_TPSA94.070000-
DOCK_SOURCE_TPSA94.070000-
DOCK_SOURCE_TPSA94.070000-
DOCK_SOURCE_TPSA94.070000-
DOCK_STRAIN_DELTA33.196079-
DOCK_STRAIN_DELTA27.682659-
DOCK_STRAIN_DELTA19.859866-
DOCK_STRAIN_DELTA43.170908-
DOCK_STRAIN_DELTA30.190343-
DOCK_STRAIN_DELTA53.338921-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT02-
DOCK_TARGETT05-
DOCK_TARGETT07-
DOCK_TARGETT09-
DOCK_TARGETT14-
DOCK_TARGETT18-
EXACT_MASS515.26528202009Da
FORMULAC30H35N4O4+-
HBA6-
HBD3-
LOGP3.8902600000000027-
MOL_WEIGHT515.6340000000004g/mol
QED_SCORE0.32352444495521604-
ROTATABLE_BONDS7-
TPSA94.07000000000001A^2

Docking across targets

This compound is global in the current database. Below you can review all docking experiments and targets that contain imported poses for it, which is the basis for reverse docking analysis.

Open primary docking pose Docking experiments Reverse docking explorer Protein structures Docking IFP projection
TargetExperimentReportPosesBest rankBest scoreNative overlapNative recallRMSD
T02 T02 selection_import_t02 1
native pose available
 2.095868565537577 -19.7625 16 0.76 - Best pose
T07 T07 selection_import_t07 1
native pose available
 2.3234143490933676 -25.5867 13 0.68 - Best pose
T05 T05 selection_import_t05 1
native pose available
 2.5362362221280943 -25.5232 14 0.82 - Best pose
T14 T14 selection_import_t14 1
native pose available
 2.7979034937059644 -19.5561 8 0.53 - Best pose
T09 T09 selection_import_t09 1
native pose available
 3.0208880160366225 -21.0966 12 0.57 - Best pose
T18 T18 selection_import_t18 1
native pose available
 3.985667289991813 -17.8603 9 0.69 - Best pose
T02 — T02 1 poses · report selection_import_t02
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
291 2.095868565537577 -0.687894 -19.7625 3 18 16 0.76 0.00 0.00 0.00 - no geometry warning; 15 clashes; 1 protein clash; high strain Δ 33.2 Open pose
T07 — T07 1 poses · report selection_import_t07
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
241 2.3234143490933676 -0.829467 -25.5867 7 17 13 0.68 0.33 0.40 0.40 - no geometry warning; 16 clashes; 1 protein clash; 1 severe cofactor-context clash Open pose
T05 — T05 1 poses · report selection_import_t05
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
238 2.5362362221280943 -0.848845 -25.5232 5 15 14 0.82 0.14 0.17 0.40 - no geometry warning; 15 clashes; 1 protein clash; 1 severe cofactor-context clash; moderate strain Δ 27.7 Open pose
T14 — T14 1 poses · report selection_import_t14
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
265 2.7979034937059644 -0.625326 -19.5561 9 16 8 0.53 0.33 0.40 0.60 - no geometry warning; 15 clashes; 1 protein clash; high strain Δ 30.2 Open pose
T09 — T09 1 poses · report selection_import_t09
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
210 3.0208880160366225 -0.765696 -21.0966 8 15 12 0.57 0.29 0.17 0.17 - no geometry warning; 17 clashes; 1 protein clash; high strain Δ 43.2 Open pose
T18 — T18 1 poses · report selection_import_t18
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
263 3.985667289991813 -0.601518 -17.8603 5 15 9 0.69 - - - - no geometry warning; 17 clashes; 2 protein clashes; high strain Δ 53.3 Open pose
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Drug Similarity

Shared structural fragments with approved drugs — based on faircheckmol profile fingerprint.
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Structural Profile Fingerprint

Named-bit fingerprint from curated SMARTS patterns. Each bit = one chemical pattern.

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ADMET Profile

Computed from structure using RDKit. Indicative only — not a substitute for experimental data.

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3D Conformer

ETKDGv3 conformer generation with UFF minimisation. Rendered with 3Dmol.js.

Open receptor–ligand complex
This docking hit has a stored pose-level complex analysis page with clickable hydrogen bonds, π–π contacts, hydrophobic contacts, and clash inspection.
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